1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea

C14H14N6O2S — CID 22434129

IUPAC1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2c(C)nc3nc[nH]n3c2=O)c1
InChIInChI=1S/C14H14N6O2S/c1-8-11(12(21)20-13(17-8)15-7-16-20)19-14(22)18-9-4-3-5-10(6-9)23-2/h3-7H,1-2H3,(H,15,16,17)(H2,18,19,22)
InChIKeyXQMJPIMKHISVNT-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.09
Rot. Bonds3

About 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea

1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea (PubChem CID 22434129) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea
PubChem CID22434129
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2c(C)nc3nc[nH]n3c2=O)c1
InChIInChI=1S/C14H14N6O2S/c1-8-11(12(21)20-13(17-8)15-7-16-20)19-14(22)18-9-4-3-5-10(6-9)23-2/h3-7H,1-2H3,(H,15,16,17)(H2,18,19,22)
InChIKeyXQMJPIMKHISVNT-UHFFFAOYSA-N
XLogP2.09
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea (CID 22434129) is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2c(C)nc3nc[nH]n3c2=O)c1.
What is the InChIKey of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea?
The InChIKey is XQMJPIMKHISVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-8-11(12(21)20-13(17-8)15-7-16-20)19-14(22)18-9-4-3-5-10(6-9)23-2/h3-7H,1-2H3,(H,15,16,17)(H2,18,19,22).
What are the key properties of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea?
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea has a molecular weight of 330.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 22434129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).